2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide

C21H31N5O — CID 123915367

IUPAC2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1c1nnc(-c2ccc(CCCCCCCC)cc2)o1
InChIInChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-25-20(27-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)
InChIKeyPSAMVZAMEQIGSS-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.67
Rot. Bonds9

About 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide

2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 123915367) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide
PubChem CID123915367
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1c1nnc(-c2ccc(CCCCCCCC)cc2)o1
InChIInChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-25-20(27-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)
InChIKeyPSAMVZAMEQIGSS-UHFFFAOYSA-N
XLogP4.67
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 118734395
2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 78160926
(2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide
CID 129286703
(2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide
CID 138566017
2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981269
(2R)-1-carbamimidoyl-N-(4-decylphenyl)pyrrolidine-2-carboxamide
CID 118734406
(2S,3S)-3-hydroxy-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 118734397
2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981370
1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide
CID 75581341
2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole
CID 10651109
(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118734407

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide (CID 123915367) is 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1c1nnc(-c2ccc(CCCCCCCC)cc2)o1.
What is the InChIKey of 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is PSAMVZAMEQIGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-25-20(27-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23).
What are the key properties of 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide?
2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 369.51 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 123915367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).